2-tert-butyl-6-methyl-4-(3-octadecylsulfanylpropyl)phenol

C32H58OS — CID 21437807

IUPAC2-tert-butyl-6-methyl-4-(3-octadecylsulfanylpropyl)phenol
SMILESCCCCCCCCCCCCCCCCCCSCCCc1cc(C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C32H58OS/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-34-25-22-23-29-26-28(2)31(33)30(27-29)32(3,4)5/h26-27,33H,6-25H2,1-5H3
InChIKeyZBGLCPMYAZQXTF-UHFFFAOYSA-N
MW490.88 g/mol
LogP10.93
Rot. Bonds21

About 2-tert-butyl-6-methyl-4-(3-octadecylsulfanylpropyl)phenol

2-tert-butyl-6-methyl-4-(3-octadecylsulfanylpropyl)phenol (PubChem CID 21437807) has the molecular formula C32H58OS and a molecular weight of 490.88 g/mol. Its IUPAC name is 2-tert-butyl-6-methyl-4-(3-octadecylsulfanylpropyl)phenol.

Molecular Properties

Compound Name2-tert-butyl-6-methyl-4-(3-octadecylsulfanylpropyl)phenol
PubChem CID21437807
Molecular FormulaC32H58OS
Molecular Weight490.88 g/mol
Exact Mass490.42
IUPAC Name2-tert-butyl-6-methyl-4-(3-octadecylsulfanylpropyl)phenol
SMILESCCCCCCCCCCCCCCCCCCSCCCc1cc(C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C32H58OS/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-34-25-22-23-29-26-28(2)31(33)30(27-29)32(3,4)5/h26-27,33H,6-25H2,1-5H3
InChIKeyZBGLCPMYAZQXTF-UHFFFAOYSA-N
XLogP10.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.88
LogP ≤ 510.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-dodecylsulfanylpropyl)-2,6-dimethylphenol
CID 91051445
2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol
CID 19003409
2-tert-butyl-4,6-bis(2-octylsulfanylethyl)phenol
CID 155191739
2,6-ditert-butyl-4-(3-ethylsulfanylpropyl)phenol
CID 12006674
4-butyl-2,6-ditert-butylphenol
CID 158079570
4-[3-[3,5-bis[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-2,4,6-trimethylphenyl]propyl]-2-tert-butyl-6-methylphenol
CID 139646403
2-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylsulfanylmethyl]-6-methylphenol
CID 87160979
2-tert-butyl-4,6-bis(octadecylsulfanylmethyl)phenol
CID 22065486
2-tert-butyl-4-(hexadecoxymethyl)-6-methylphenol
CID 87421552
4-[6-[4-hydroxy-3-methyl-5-(2-methylbutan-2-yl)phenyl]hexyl]-2-methyl-6-(2-methylbutan-2-yl)phenol
CID 19003417
2,6-dimethyl-4-octadecylphenol
CID 66619575
4-hexatriacontyl-2,6-dimethylphenol
CID 71335537

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-methyl-4-(3-octadecylsulfanylpropyl)phenol?
The IUPAC name of 2-tert-butyl-6-methyl-4-(3-octadecylsulfanylpropyl)phenol (CID 21437807) is 2-tert-butyl-6-methyl-4-(3-octadecylsulfanylpropyl)phenol.
What is the SMILES notation for 2-tert-butyl-6-methyl-4-(3-octadecylsulfanylpropyl)phenol?
The canonical SMILES for 2-tert-butyl-6-methyl-4-(3-octadecylsulfanylpropyl)phenol is CCCCCCCCCCCCCCCCCCSCCCc1cc(C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-6-methyl-4-(3-octadecylsulfanylpropyl)phenol?
The InChIKey is ZBGLCPMYAZQXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58OS/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-34-25-22-23-29-26-28(2)31(33)30(27-29)32(3,4)5/h26-27,33H,6-25H2,1-5H3.
What are the key properties of 2-tert-butyl-6-methyl-4-(3-octadecylsulfanylpropyl)phenol?
2-tert-butyl-6-methyl-4-(3-octadecylsulfanylpropyl)phenol has a molecular weight of 490.88 g/mol, XLogP of 10.93, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-methyl-4-(3-octadecylsulfanylpropyl)phenol is sourced from PubChem (CID 21437807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).